General Information of the Compound
| Compound ID |
CP0418361
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| Compound Name |
4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
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| Structure |
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| Formula |
C36H35N5O6S
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| Molecular Weight |
665.772
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCC#CCOCc1ccccc1)-c1ncccn1
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| InChI |
InChI=1S/C36H35N5O6S/c1-36(2,3)27-17-19-28(20-18-27)48(42,43)41-32-31(47-30-16-9-8-15-29(30)44-4)35(40-34(39-32)33-37-21-12-22-38-33)46-24-11-10-23-45-25-26-13-6-5-7-14-26/h5-9,12-22H,23-25H2,1-4H3,(H,39,40,41)
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| InChIKey |
IQDOAXKPCZHWTO-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor